2-[[6-[[4-(1,3-benzothiazol-2-ylsulfanyl)-3-nitrophenyl]methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]-N-(4-nitrophenyl)acetamide

C29H18N6O5S4 — CID 99654998

About 2-[[6-[[4-(1,3-benzothiazol-2-ylsulfanyl)-3-nitrophenyl]methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]-N-(4-nitrophenyl)acetamide

2-[[6-[[4-(1,3-benzothiazol-2-ylsulfanyl)-3-nitrophenyl]methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]-N-(4-nitrophenyl)acetamide (PubChem CID 99654998) has the molecular formula C29H18N6O5S4 and a molecular weight of 658.77 g/mol. Its IUPAC name is 2-[[6-[[4-(1,3-benzothiazol-2-ylsulfanyl)-3-nitrophenyl]methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]-N-(4-nitrophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[[6-[[4-(1,3-benzothiazol-2-ylsulfanyl)-3-nitrophenyl]methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]-N-(4-nitrophenyl)acetamide
• PubChem CID: 99654998
• Molecular Formula: C29H18N6O5S4
• Molecular Weight: 658.77 g/mol
• Exact Mass: 658.02
• IUPAC Name: 2-[[6-[[4-(1,3-benzothiazol-2-ylsulfanyl)-3-nitrophenyl]methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]-N-(4-nitrophenyl)acetamide
• SMILES: O=C(CSc1nc2ccc(/N=C/c3ccc(Sc4nc5ccccc5s4)c([N+](=O)[O-])c3)cc2s1)Nc1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C29H18N6O5S4/c36-27(31-18-6-9-20(10-7-18)34(37)38)16-41-28-32-22-11-8-19(14-26(22)44-28)30-15-17-5-12-25(23(13-17)35(39)40)43-29-33-21-3-1-2-4-24(21)42-29/h1-15H,16H2,(H,31,36)/b30-15+
• InChIKey: FJVOFUAUQZPPSA-FJEPWZHXSA-N
• XLogP: 8.35
• TPSA: 153.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	658.77
LogP ≤ 5	8.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[6-[[4-(1,3-benzothiazol-2-ylsulfanyl)-3-nitrophenyl]methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]-N-(4-nitrophenyl)acetamide?

The IUPAC name of 2-[[6-[[4-(1,3-benzothiazol-2-ylsulfanyl)-3-nitrophenyl]methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]-N-(4-nitrophenyl)acetamide (CID 99654998) is 2-[[6-[[4-(1,3-benzothiazol-2-ylsulfanyl)-3-nitrophenyl]methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]-N-(4-nitrophenyl)acetamide.

What is the SMILES notation for 2-[[6-[[4-(1,3-benzothiazol-2-ylsulfanyl)-3-nitrophenyl]methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]-N-(4-nitrophenyl)acetamide?

The canonical SMILES for 2-[[6-[[4-(1,3-benzothiazol-2-ylsulfanyl)-3-nitrophenyl]methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]-N-(4-nitrophenyl)acetamide is O=C(CSc1nc2ccc(/N=C/c3ccc(Sc4nc5ccccc5s4)c([N+](=O)[O-])c3)cc2s1)Nc1ccc([N+](=O)[O-])cc1.

What is the InChIKey of 2-[[6-[[4-(1,3-benzothiazol-2-ylsulfanyl)-3-nitrophenyl]methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]-N-(4-nitrophenyl)acetamide?

The InChIKey is FJVOFUAUQZPPSA-FJEPWZHXSA-N. The full InChI is InChI=1S/C29H18N6O5S4/c36-27(31-18-6-9-20(10-7-18)34(37)38)16-41-28-32-22-11-8-19(14-26(22)44-28)30-15-17-5-12-25(23(13-17)35(39)40)43-29-33-21-3-1-2-4-24(21)42-29/h1-15H,16H2,(H,31,36)/b30-15+.

What are the key properties of 2-[[6-[[4-(1,3-benzothiazol-2-ylsulfanyl)-3-nitrophenyl]methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]-N-(4-nitrophenyl)acetamide?

2-[[6-[[4-(1,3-benzothiazol-2-ylsulfanyl)-3-nitrophenyl]methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]-N-(4-nitrophenyl)acetamide has a molecular weight of 658.77 g/mol, XLogP of 8.35, 10 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[6-[[4-(1,3-benzothiazol-2-ylsulfanyl)-3-nitrophenyl]methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]-N-(4-nitrophenyl)acetamide is sourced from PubChem (CID 99654998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).